1,5-Dicaffeoylquinic acid
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PM000306
Dataset description:
This MassBank record with Accession MSBNK-RIKEN_ReSpect-PM000306 contains the MS2 mass spectrum of 1,5-Dicaffeoylquinic acid with the InChIkey YDDUMTOHNYZQPO-RVXRWRFUSA-N.
Source: 1,5-Dicaffeoylquinic acid
Chemical Info
| InChI | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 |
|---|---|
| SMILES | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O |
| InChI Key | YDDUMTOHNYZQPO-RVXRWRFUSA-N |
| Molecular Formula | C25H24O12 |
| Exact Mass | 516.455 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) |
| Id | 13626cc8-2bcd-43bd-bf6d-a1a178b26870 |
| Package id | msbnk-riken_respect-pm000306 |
| Resource type | HTML |
| State | active |